2-[4-[(Z)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine

C31H36BrNO3 — CID 15094499

About 2-[4-[(Z)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine

2-[4-[(Z)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 15094499) has the molecular formula C31H36BrNO3 and a molecular weight of 550.54 g/mol. Its IUPAC name is 2-[4-[(Z)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[4-[(Z)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine
• PubChem CID: 15094499
• Molecular Formula: C31H36BrNO3
• Molecular Weight: 550.54 g/mol
• Exact Mass: 549.19
• IUPAC Name: 2-[4-[(Z)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine
• SMILES: CC/C(=C(\c1ccc(OCCN(C)C)cc1)c1ccc(OC2CCCCO2)cc1)c1ccc(Br)cc1
• InChI: InChI=1S/C31H36BrNO3/c1-4-29(23-8-14-26(32)15-9-23)31(24-10-16-27(17-11-24)34-22-20-33(2)3)25-12-18-28(19-13-25)36-30-7-5-6-21-35-30/h8-19,30H,4-7,20-22H2,1-3H3/b31-29-
• InChIKey: KISPSUVPBYYYBR-YCNYHXFESA-N
• XLogP: 7.66
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[4-[(Z)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine (CID 15094499) is 2-[4-[(Z)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[4-[(Z)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[4-[(Z)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine is CC/C(=C(\c1ccc(OCCN(C)C)cc1)c1ccc(OC2CCCCO2)cc1)c1ccc(Br)cc1.

What is the InChIKey of 2-[4-[(Z)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine?

The InChIKey is KISPSUVPBYYYBR-YCNYHXFESA-N. The full InChI is InChI=1S/C31H36BrNO3/c1-4-29(23-8-14-26(32)15-9-23)31(24-10-16-27(17-11-24)34-22-20-33(2)3)25-12-18-28(19-13-25)36-30-7-5-6-21-35-30/h8-19,30H,4-7,20-22H2,1-3H3/b31-29-.

What are the key properties of 2-[4-[(Z)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine?

2-[4-[(Z)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 550.54 g/mol, XLogP of 7.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 15094499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).